ethyl 4-(dimethyl-1,3-oxazole-5-amido)piperidine-1-carboxylate

• ChemBase编号: 684282
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(c(nc(o1)C)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1oc(nc1C)C
• InChI: InChI=1S/C14H21N3O4/c1-4-20-14(19)17-7-5-11(6-8-17)16-13(18)12-9(2)15-10(3)21-12/h11H,4-8H2,1-3H3,(H,16,18)
• InChIKey: BPPQUIRLZSTBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(dimethyl-1,3-oxazole-5-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(dimethyl-1,3-oxazole-5-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.085492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6063118
• LogD (pH = 7.4): -0.60631096
• Log P: -0.60631084
• 摩尔折射率: 75.7467 cm^3
• 极化性: 28.707933 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.27
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4